ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate

C27H27N3O4 — CID 10647510

IUPACethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1C1=CCN(C)CC1
InChIInChI=1S/C27H27N3O4/c1-3-34-27(33)24-23(18-11-13-29(2)14-12-18)21-16-17(8-9-22(21)28-24)10-15-30-25(31)19-6-4-5-7-20(19)26(30)32/h4-9,11,16,28H,3,10,12-15H2,1-2H3
InChIKeyMSALZTSJFZLEPL-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.90
Rot. Bonds6

About ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate

ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate (PubChem CID 10647510) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate
PubChem CID10647510
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Nameethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1C1=CCN(C)CC1
InChIInChI=1S/C27H27N3O4/c1-3-34-27(33)24-23(18-11-13-29(2)14-12-18)21-16-17(8-9-22(21)28-24)10-15-30-25(31)19-6-4-5-7-20(19)26(30)32/h4-9,11,16,28H,3,10,12-15H2,1-2H3
InChIKeyMSALZTSJFZLEPL-UHFFFAOYSA-N
XLogP3.90
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate (CID 10647510) is ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1C1=CCN(C)CC1.
What is the InChIKey of ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate?
The InChIKey is MSALZTSJFZLEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-34-27(33)24-23(18-11-13-29(2)14-12-18)21-16-17(8-9-22(21)28-24)10-15-30-25(31)19-6-4-5-7-20(19)26(30)32/h4-9,11,16,28H,3,10,12-15H2,1-2H3.
What are the key properties of ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate?
ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 10647510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).